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NCID-ZINC04972934

 MMsINC code: MMs02421706
Type: Ionized
Formula: C15H19N4O5S-
SMILES:   S(C)c1ncnc2n(cnc12)C1OC(CCC(OCC)=O)C(O)C1[O-]
InChI:   InChI=1/C15H19N4O5S/c1-3-23-9(20)5-4-8-11(21)12(22)15(24-8)19-7-18-10-13(19)16-6-17-14(10)25-2/h6-8,11-12,15,21H,3-5H2,1-2H3/q-1/t8-,11+,12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.406 g/mol  logS: -3.35633  SlogP: 1.0444  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0437155  Sterimol/B1: 2.14883  Sterimol/B2: 3.62777  Sterimol/B3: 4.26658
  Sterimol/B4: 8.28315  Sterimol/L: 19.0518 
 
 Surface and Volume Properties
  Accessible surface: 625.074  Positive charged surface: 415.905  Negative charged surface: 209.169  Volume: 321.375
  Hydrophobic surface: 370.999  Hydrophilic surface: 254.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02421705
NCID-ZINC04972934